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David Daniel O'Regan - Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems - 9783642269738 - V9783642269738
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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

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Description for Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems Paperback. In this outstanding work, the author shows how non-orthogonal representations for electronic states can be used to construct corrective projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. Series: Springer Theses. Num Pages: 232 pages, biography. BIC Classification: PHU; PNFS; TJFD5. Category: (P) Professional & Vocational. Dimension: 235 x 155 x 12. Weight in Grams: 361.

Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT'  methods. The widely used  DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces.
The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections ... Read more

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Product Details

Format
Paperback
Publication date
2013
Publisher
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Germany
Number of pages
232
Condition
New
Series
Springer Theses
Number of Pages
216
Place of Publication
Berlin, Germany
ISBN
9783642269738
SKU
V9783642269738
Shipping Time
Usually ships in 15 to 20 working days
Ref
99-15

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